Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements
文献信息
N. Rosenbach Jr, A. Ghoufi, I. Déroche, P. L. Llewellyn, T. Devic, S. Bourrelly, C. Serre, G. Férey, G. Maurin
The adsorption of short linear alkanes has been explored in the highly flexible MIL-53(Cr) porous metal–organic framework by means of molecular simulations based on configurational bias grand canonical Monte Carlo. The unusual shape of the adsorption isotherms with the existence of steps has been successfully modelled by creating a (narrow pore, large pore) phase mixture domain, the composition of which varies with pressure. A further step consisted of combining our computational approach with several experimental tools including microcalorimetry, gravimetry and in situ X-ray diffraction, to fully characterize the adsorption behaviour of the isostructural MIL-47(V) rigid MOF, i.e. the preferential arrangement of each type of alkane inside the pores and the resulting interaction energy. Finally, relationships are established between the adsorption enthalpies and both alkyl chain length and polarisability of the alkanes that can be further utilised to predict the energetics of the adsorption process for longer alkane chains.
相关文献
Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages
Zezhong John Li, Simcha Srebnik
DOI: 10.1039/D0CP06708C
Photon-induced deactivations of multiple traps in CH3NH3PbI3 perovskite films by different photon energies
Asmida Herawati, Hui-Ching Lin, Shun-Hsiang Chan, Tsong-Shin Lim, Forest Shih-Sen Chien
DOI: 10.1039/D1CP00974E
Design of an efficient photocatalyst: a type II heterojunction for enhanced hydrogen production driven by visible light
Jin Feng, Mengdi Cui, Huining Liu, Fengjie Zhou, Siwei Bi, Dapeng Zhang
DOI: 10.1039/D1CP00347J
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets
Weiwei Zhang, Adri C. T. van Duin
DOI: 10.1039/D1CP00546D
Role of conformational heterogeneity in ligand recognition by viral RNA molecules
Lev Levintov, Harish Vashisth
DOI: 10.1039/D1CP00679G
Bond dissociation energies of low-valent lanthanide hydroxides: lower limits from ion–molecule reactions and comparisons with fluorides
Mariah L. Parker, Jiwen Jian, John K. Gibson
DOI: 10.1039/D1CP01362A
Reversible photo- and thermal-effects on the luminescence of gold nanoclusters: implications for nanothermometry
Jan Valenta, Michael Greben, Goutam Pramanik, Petr Cigler
DOI: 10.1039/D0CP06467J
Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study
Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
DOI: 10.1039/D1CP01135A
Ligand-to-metal charge transfer of a pyridine surface complex on TiO2 for selective dehydrogenative cross-coupling with benzene
Shimpei Naniwa, Shinichiro Hishitani
DOI: 10.1039/D1CP00496D
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics
Andres Jaramillo-Botero, Xue-hai Ju, William A. Goddard, III
DOI: 10.1039/D0CP05767C
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













